#------------------------------------------------------------------------------
#$Date: 2021-12-15 01:53:45 +0200 (Wed, 15 Dec 2021) $
#$Revision: 271418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709078
loop_
_publ_author_name
'Miller-Clark, Lyndsy A.'
'Christ, Peter E.'
'Ren, Tong'
_publ_section_title
;
 Diruthenium aryl compounds -- tuning of electrochemical responses and
 solubility
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03957A
_journal_year                    2022
_chemical_formula_moiety         'C66 H73 N8 O4 Ru2, 0.815(C6 H14)'
_chemical_formula_sum            'C70.89 H84.42 N8 O4 Ru2'
_chemical_formula_weight         1314.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                107.2809(15)
_cell_angle_beta                 94.7543(16)
_cell_angle_gamma                96.8966(15)
_cell_formula_units_Z            2
_cell_length_a                   10.6576(4)
_cell_length_b                   17.2858(6)
_cell_length_c                   19.4972(7)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.2293
_cell_measurement_theta_min      2.7086
_cell_volume                     3378.2(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXM (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40683
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.160
_diffrn_reflns_theta_min         2.708
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         13596
_refine_ls_number_restraints     1499
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+5.0526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11736
_reflns_number_total             13596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03957a2.cif
_cod_data_source_block           LAM_1_32_0m
_cod_database_code               7709078
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.471
_shelx_estimated_absorpt_t_max   0.713
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.20263(2) 0.28771(2) 0.01357(2) 0.03018(8) Uani 1 1 d . . . . .
Ru2 Ru 0.21609(2) 0.27320(2) 0.12941(2) 0.03131(8) Uani 1 1 d . . . . .
N1 N 0.1520(3) 0.40456(15) 0.06163(15) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.1018(3) 0.36170(16) 0.15900(15) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.0065(3) 0.23844(16) 0.00587(15) 0.0319(6) Uani 1 1 d . . . . .
N4 N 0.0595(3) 0.18554(16) 0.09844(16) 0.0343(6) Uani 1 1 d . . . . .
N5 N 0.2657(3) 0.17214(16) -0.02349(16) 0.0343(6) Uani 1 1 d . . . . .
N6 N 0.3260(3) 0.18388(17) 0.09725(16) 0.0355(6) Uani 1 1 d D . . . .
N7 N 0.3960(3) 0.33707(17) 0.03671(17) 0.0362(6) Uani 1 1 d . . . . .
N8 N 0.3742(3) 0.36107(17) 0.15791(17) 0.0383(6) Uani 1 1 d D . . . .
C1 C 0.1775(4) 0.2970(2) -0.0959(2) 0.0396(8) Uani 1 1 d . . . . .
C2 C 0.2490(4) 0.3567(2) -0.1194(2) 0.0444(9) Uani 1 1 d . . . . .
H2 H 0.313302 0.395274 -0.085675 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2303(5) 0.3620(3) -0.1890(2) 0.0580(11) Uani 1 1 d . . . . .
H3 H 0.281291 0.404000 -0.200941 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1395(5) 0.3079(3) -0.2414(3) 0.0651(13) Uani 1 1 d . . . . .
C5 C 0.0697(5) 0.2465(3) -0.2212(2) 0.0562(11) Uani 1 1 d . . . . .
H5 H 0.007828 0.207124 -0.255994 0.067 Uiso 1 1 calc R U . . .
C6 C 0.0887(4) 0.2415(2) -0.1512(2) 0.0439(9) Uani 1 1 d . . . . .
H6 H 0.038996 0.198342 -0.140194 0.053 Uiso 1 1 calc R U . . .
C7 C 0.111(4) 0.318(3) -0.3180(14) 0.095(3) Uani 0.540(9) 1 d D U P A 1
C8 C 0.1748(17) 0.4129(8) -0.3130(7) 0.104(4) Uani 0.540(9) 1 d D U P A 1
H8A H 0.156226 0.421640 -0.360046 0.156 Uiso 0.540(9) 1 calc R U P A 1
H8B H 0.267247 0.420034 -0.300187 0.156 Uiso 0.540(9) 1 calc R U P A 1
H8C H 0.138482 0.452787 -0.276024 0.156 Uiso 0.540(9) 1 calc R U P A 1
C9 C -0.0247(15) 0.3085(10) -0.3424(7) 0.114(4) Uani 0.540(9) 1 d D U P A 1
H9A H -0.036032 0.324452 -0.386451 0.171 Uiso 0.540(9) 1 calc R U P A 1
H9B H -0.066024 0.343638 -0.304490 0.171 Uiso 0.540(9) 1 calc R U P A 1
H9C H -0.063232 0.251189 -0.352659 0.171 Uiso 0.540(9) 1 calc R U P A 1
C10 C 0.1855(19) 0.2626(11) -0.3687(8) 0.118(4) Uani 0.540(9) 1 d D U P A 1
H10A H 0.153118 0.205227 -0.374540 0.177 Uiso 0.540(9) 1 calc R U P A 1
H10B H 0.275585 0.274900 -0.348542 0.177 Uiso 0.540(9) 1 calc R U P A 1
H10C H 0.176459 0.271994 -0.415893 0.177 Uiso 0.540(9) 1 calc R U P A 1
C7B C 0.126(4) 0.309(4) -0.3193(16) 0.096(4) Uani 0.460(9) 1 d D U P A 2
C8B C 0.039(2) 0.2224(11) -0.3737(7) 0.124(5) Uani 0.460(9) 1 d D U P A 2
H8BA H 0.044201 0.219760 -0.424259 0.186 Uiso 0.460(9) 1 calc R U P A 2
H8BB H -0.049592 0.220862 -0.364098 0.186 Uiso 0.460(9) 1 calc R U P A 2
H8BC H 0.072883 0.175544 -0.364504 0.186 Uiso 0.460(9) 1 calc R U P A 2
C9B C 0.065(2) 0.3789(11) -0.3224(8) 0.105(4) Uani 0.460(9) 1 d D U P A 2
H9BA H 0.050018 0.378406 -0.372805 0.158 Uiso 0.460(9) 1 calc R U P A 2
H9BB H 0.120282 0.429661 -0.293717 0.158 Uiso 0.460(9) 1 calc R U P A 2
H9BC H -0.016556 0.375693 -0.302766 0.158 Uiso 0.460(9) 1 calc R U P A 2
C10B C 0.2513(16) 0.3038(13) -0.3513(8) 0.098(4) Uani 0.460(9) 1 d D U P A 2
H10D H 0.289906 0.258894 -0.341418 0.148 Uiso 0.460(9) 1 calc R U P A 2
H10E H 0.309252 0.355505 -0.329209 0.148 Uiso 0.460(9) 1 calc R U P A 2
H10F H 0.235537 0.293370 -0.403687 0.148 Uiso 0.460(9) 1 calc R U P A 2
C11 C 0.1661(3) 0.4653(2) 0.0315(2) 0.0372(8) Uani 1 1 d . . . . .
H11 H 0.206531 0.456307 -0.011251 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1250(3) 0.5400(2) 0.0592(2) 0.0413(8) Uani 1 1 d . . . . .
H12 H 0.138222 0.581414 0.036471 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0642(4) 0.5530(2) 0.1209(2) 0.0431(9) Uani 1 1 d . . . . .
H13 H 0.031858 0.602869 0.140221 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0514(4) 0.4933(2) 0.1534(2) 0.0421(8) Uani 1 1 d . . . . .
H14 H 0.009212 0.501568 0.195440 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1001(3) 0.41895(19) 0.12520(19) 0.0330(7) Uani 1 1 d . . . . .
C16 C 0.0220(3) 0.3659(2) 0.21458(18) 0.0339(7) Uani 1 1 d D . . . .
C17 C -0.1096(3) 0.3500(2) 0.1969(2) 0.0394(8) Uani 1 1 d D . . . .
H17 H -0.146474 0.335052 0.147844 0.047 Uiso 1 1 calc R U . . .
C18 C -0.1869(4) 0.3561(2) 0.2519(2) 0.0457(9) Uani 1 1 d D . . . .
H18 H -0.276885 0.345927 0.240340 0.055 Uiso 1 1 calc R U . . .
C19 C -0.1341(4) 0.3768(2) 0.3227(2) 0.0470(9) Uani 1 1 d D . . . .
H19 H -0.187722 0.380619 0.359704 0.056 Uiso 1 1 calc R U . . .
C20 C -0.0036(4) 0.3922(3) 0.34047(19) 0.0462(9) Uani 1 1 d D . . . .
C21 C 0.0753(4) 0.3870(2) 0.28620(19) 0.0411(8) Uani 1 1 d D . . . .
H21 H 0.165239 0.397956 0.298252 0.049 Uiso 1 1 calc R U . . .
O1 O 0.0415(3) 0.4110(2) 0.41238(14) 0.0634(8) Uani 1 1 d D . . . .
C22 C 0.1683(5) 0.4551(3) 0.4386(2) 0.0665(13) Uani 1 1 d D . . . .
H22 H 0.230475 0.427828 0.407449 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1728(5) 0.5419(3) 0.4379(3) 0.0786(16) Uani 1 1 d D . . . .
H23A H 0.149160 0.542253 0.388309 0.118 Uiso 1 1 calc R U . . .
H23B H 0.259208 0.571678 0.455606 0.118 Uiso 1 1 calc R U . . .
H23C H 0.112910 0.568502 0.469210 0.118 Uiso 1 1 calc R U . . .
C24 C 0.1953(6) 0.4497(4) 0.5144(3) 0.091(2) Uani 1 1 d D . . . .
H24A H 0.189909 0.392058 0.512394 0.137 Uiso 1 1 calc R U . . .
H24B H 0.132427 0.475000 0.544196 0.137 Uiso 1 1 calc R U . . .
H24C H 0.280940 0.478629 0.535809 0.137 Uiso 1 1 calc R U . . .
C25 C -0.0869(3) 0.2551(2) -0.0367(2) 0.0379(8) Uani 1 1 d . . . . .
H25 H -0.064782 0.294809 -0.060217 0.046 Uiso 1 1 calc R U . . .
C26 C -0.2111(4) 0.2183(2) -0.0478(2) 0.0455(9) Uani 1 1 d . . . . .
H26 H -0.273375 0.232529 -0.077703 0.055 Uiso 1 1 calc R U . . .
C27 C -0.2440(4) 0.1594(2) -0.0141(2) 0.0448(9) Uani 1 1 d . . . . .
H27 H -0.328120 0.130162 -0.023453 0.054 Uiso 1 1 calc R U . . .
C28 C -0.1546(3) 0.1440(2) 0.0326(2) 0.0406(8) Uani 1 1 d . . . . .
H28 H -0.176432 0.104271 0.056105 0.049 Uiso 1 1 calc R U . . .
C29 C -0.0280(3) 0.1880(2) 0.04574(19) 0.0326(7) Uani 1 1 d . . . . .
C30 C 0.0374(3) 0.1252(2) 0.1338(2) 0.0361(7) Uani 1 1 d . . . . .
C31 C 0.0538(4) 0.0446(2) 0.0994(2) 0.0458(9) Uani 1 1 d . . . . .
H31 H 0.079371 0.029825 0.052308 0.055 Uiso 1 1 calc R U . . .
C32 C 0.0324(5) -0.0138(3) 0.1348(3) 0.0595(12) Uani 1 1 d . . . . .
H32 H 0.042233 -0.069026 0.111421 0.071 Uiso 1 1 calc R U . . .
C33 C -0.0029(5) 0.0079(3) 0.2036(3) 0.0619(12) Uani 1 1 d . . . . .
H33 H -0.017377 -0.032302 0.227434 0.074 Uiso 1 1 calc R U . . .
C34 C -0.0174(5) 0.0884(3) 0.2380(2) 0.0602(11) Uani 1 1 d D U . . .
C35 C 0.0020(4) 0.1472(2) 0.2028(2) 0.0469(9) Uani 1 1 d . . . . .
H35 H -0.009075 0.202144 0.226099 0.056 Uiso 1 1 calc R U . . .
O2 O -0.0670(7) 0.1085(5) 0.3043(3) 0.0741(17) Uani 0.695(3) 1 d D U P B 1
C36 C -0.0313(10) 0.1896(6) 0.3534(4) 0.086(2) Uani 0.695(3) 1 d D U P B 1
H36 H -0.065642 0.228117 0.329872 0.103 Uiso 0.695(3) 1 calc R U P B 1
C37 C 0.1122(10) 0.2175(6) 0.3736(5) 0.112(3) Uani 0.695(3) 1 d D U P B 1
H37A H 0.150258 0.223233 0.330973 0.168 Uiso 0.695(3) 1 calc R U P B 1
H37B H 0.150371 0.176727 0.390747 0.168 Uiso 0.695(3) 1 calc R U P B 1
H37C H 0.127838 0.270373 0.411994 0.168 Uiso 0.695(3) 1 calc R U P B 1
C38 C -0.1021(12) 0.1916(8) 0.4189(5) 0.122(4) Uani 0.695(3) 1 d D U P B 1
H38A H -0.076440 0.244854 0.456324 0.183 Uiso 0.695(3) 1 calc R U P B 1
H38B H -0.080951 0.147930 0.438332 0.183 Uiso 0.695(3) 1 calc R U P B 1
H38C H -0.194075 0.183420 0.404162 0.183 Uiso 0.695(3) 1 calc R U P B 1
O2B O -0.0260(18) 0.0980(10) 0.3094(6) 0.084(3) Uani 0.305(3) 1 d D U P B 2
C36B C -0.0002(13) 0.1754(8) 0.3663(7) 0.095(4) Uani 0.305(3) 1 d D U P B 2
H36B H 0.048088 0.217728 0.348938 0.114 Uiso 0.305(3) 1 calc R U P B 2
C37B C 0.0756(19) 0.1659(13) 0.4309(8) 0.121(6) Uani 0.305(3) 1 d D U P B 2
H37D H 0.093080 0.218668 0.469519 0.181 Uiso 0.305(3) 1 calc R U P B 2
H37E H 0.027030 0.125132 0.448133 0.181 Uiso 0.305(3) 1 calc R U P B 2
H37F H 0.156264 0.147836 0.417269 0.181 Uiso 0.305(3) 1 calc R U P B 2
C38B C -0.1302(16) 0.1979(14) 0.3824(12) 0.140(7) Uani 0.305(3) 1 d D U P B 2
H38D H -0.119870 0.250495 0.420956 0.210 Uiso 0.305(3) 1 calc R U P B 2
H38E H -0.176825 0.202486 0.338603 0.210 Uiso 0.305(3) 1 calc R U P B 2
H38F H -0.177855 0.155318 0.397892 0.210 Uiso 0.305(3) 1 calc R U P B 2
C39 C 0.2689(4) 0.1325(2) -0.0940(2) 0.0489(9) Uani 1 1 d . . . . .
H39 H 0.233611 0.155067 -0.128703 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3203(5) 0.0613(3) -0.1189(3) 0.0582(12) Uani 1 1 d . . . . .
H40 H 0.321394 0.036301 -0.169288 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3701(4) 0.0273(2) -0.0689(3) 0.0537(11) Uani 1 1 d . . . . .
H41 H 0.402766 -0.022994 -0.084603 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3719(4) 0.0665(2) 0.0031(2) 0.0467(9) Uani 1 1 d . . . . .
H42 H 0.406708 0.043762 0.037814 0.056 Uiso 1 1 calc R U . . .
C43 C 0.3217(3) 0.1416(2) 0.0263(2) 0.0369(8) Uani 1 1 d . . . . .
C44 C 0.4158(5) 0.1659(4) 0.1463(3) 0.0407(12) Uani 0.837(4) 1 d D U P C 1
C45 C 0.5448(5) 0.1875(5) 0.1439(3) 0.0459(11) Uani 0.837(4) 1 d D U P C 1
H45 H 0.572178 0.214235 0.110406 0.055 Uiso 0.837(4) 1 calc R U P C 1
C46 C 0.6332(5) 0.1695(5) 0.1912(3) 0.0550(13) Uani 0.837(4) 1 d D U P C 1
H46 H 0.721608 0.184015 0.189777 0.066 Uiso 0.837(4) 1 calc R U P C 1
C47 C 0.5951(5) 0.1311(3) 0.2401(3) 0.0593(13) Uani 0.837(4) 1 d D U P C 1
H47 H 0.656645 0.119584 0.272353 0.071 Uiso 0.837(4) 1 calc R U P C 1
C48 C 0.4656(6) 0.1092(3) 0.2421(3) 0.0606(12) Uani 0.837(4) 1 d D U P C 1
C49 C 0.3761(5) 0.1262(3) 0.1948(3) 0.0495(11) Uani 0.837(4) 1 d D U P C 1
H49 H 0.287848 0.110559 0.195616 0.059 Uiso 0.837(4) 1 calc R U P C 1
O3 O 0.4360(5) 0.0727(3) 0.2937(2) 0.0772(12) Uani 0.837(4) 1 d D U P C 1
C50 C 0.3154(8) 0.0212(4) 0.2836(4) 0.086(2) Uani 0.837(4) 1 d D U P C 1
H50 H 0.245376 0.050616 0.271911 0.104 Uiso 0.837(4) 1 calc R U P C 1
C51 C 0.3017(11) 0.0056(6) 0.3559(4) 0.121(3) Uani 0.837(4) 1 d D U P C 1
H51A H 0.218175 -0.026627 0.353195 0.181 Uiso 0.837(4) 1 calc R U P C 1
H51B H 0.309116 0.058120 0.394359 0.181 Uiso 0.837(4) 1 calc R U P C 1
H51C H 0.368874 -0.024646 0.366634 0.181 Uiso 0.837(4) 1 calc R U P C 1
C52 C 0.3134(10) -0.0564(4) 0.2231(4) 0.105(3) Uani 0.837(4) 1 d D U P C 1
H52A H 0.309540 -0.044523 0.176947 0.157 Uiso 0.837(4) 1 calc R U P C 1
H52B H 0.238551 -0.095647 0.222537 0.157 Uiso 0.837(4) 1 calc R U P C 1
H52C H 0.390869 -0.079897 0.230257 0.157 Uiso 0.837(4) 1 calc R U P C 1
C44B C 0.4189(14) 0.177(2) 0.1540(9) 0.045(3) Uani 0.163(4) 1 d D U P C 2
C45B C 0.5491(14) 0.183(3) 0.1494(10) 0.047(3) Uani 0.163(4) 1 d D U P C 2
H45B H 0.582018 0.192381 0.108369 0.056 Uiso 0.163(4) 1 calc R U P C 2
C46B C 0.6305(11) 0.175(2) 0.2058(9) 0.053(3) Uani 0.163(4) 1 d D U P C 2
H46B H 0.718746 0.175244 0.201677 0.064 Uiso 0.163(4) 1 calc R U P C 2
C47B C 0.5843(10) 0.1665(16) 0.2671(7) 0.057(3) Uani 0.163(4) 1 d D U P C 2
H47B H 0.640228 0.159612 0.304651 0.069 Uiso 0.163(4) 1 calc R U P C 2
C48B C 0.4570(10) 0.1680(11) 0.2747(5) 0.061(3) Uani 0.163(4) 1 d D U P C 2
C49B C 0.3728(10) 0.1705(15) 0.2169(7) 0.050(3) Uani 0.163(4) 1 d D U P C 2
H49B H 0.284190 0.168078 0.220700 0.060 Uiso 0.163(4) 1 calc R U P C 2
O3B O 0.4180(11) 0.1574(10) 0.3370(5) 0.072(3) Uani 0.163(4) 1 d D U P C 2
C50B C 0.5086(16) 0.1786(10) 0.4012(5) 0.089(6) Uani 0.163(4) 1 d D U P C 2
H50B H 0.592738 0.162896 0.387987 0.107 Uiso 0.163(4) 1 calc R U P C 2
C51B C 0.460(3) 0.1352(14) 0.4522(8) 0.127(11) Uani 0.163(4) 1 d D U P C 2
H51D H 0.522131 0.149693 0.495830 0.191 Uiso 0.163(4) 1 calc R U P C 2
H51E H 0.378643 0.151627 0.465633 0.191 Uiso 0.163(4) 1 calc R U P C 2
H51F H 0.448708 0.075794 0.428492 0.191 Uiso 0.163(4) 1 calc R U P C 2
C52B C 0.520(4) 0.2709(9) 0.4328(12) 0.101(11) Uani 0.163(4) 1 d D U P C 2
H52D H 0.581220 0.289880 0.477048 0.152 Uiso 0.163(4) 1 calc R U P C 2
H52E H 0.550702 0.296680 0.397466 0.152 Uiso 0.163(4) 1 calc R U P C 2
H52F H 0.437063 0.285940 0.444202 0.152 Uiso 0.163(4) 1 calc R U P C 2
C53 C 0.4729(4) 0.3356(2) -0.0157(2) 0.0437(9) Uani 1 1 d . . . . .
H53 H 0.439303 0.306218 -0.064437 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5957(4) 0.3741(3) -0.0019(3) 0.0530(10) Uani 1 1 d . . . . .
H54 H 0.645620 0.372659 -0.040307 0.064 Uiso 1 1 calc R U . . .
C55 C 0.6465(4) 0.4157(3) 0.0695(3) 0.0521(10) Uani 1 1 d . . . . .
H55 H 0.731009 0.444618 0.080358 0.063 Uiso 1 1 calc R U . . .
C56 C 0.5744(4) 0.4148(2) 0.1236(2) 0.0469(9) Uani 1 1 d . . . . .
H56 H 0.609175 0.442321 0.172537 0.056 Uiso 1 1 calc R U . . .
C57 C 0.4469(3) 0.3726(2) 0.1074(2) 0.0365(7) Uani 1 1 d . . . . .
C58 C 0.411(4) 0.4063(15) 0.2327(8) 0.041(2) Uani 0.305(3) 1 d D U P B 3
C59 C 0.403(3) 0.4894(15) 0.2561(12) 0.044(2) Uani 0.305(3) 1 d D U P B 3
H59 H 0.377854 0.516323 0.222410 0.053 Uiso 0.305(3) 1 calc R U P B 3
C60 C 0.433(2) 0.5332(12) 0.3296(12) 0.052(2) Uani 0.305(3) 1 d D U P B 3
H60 H 0.428009 0.590064 0.346188 0.062 Uiso 0.305(3) 1 calc R U P B 3
C61 C 0.470(4) 0.4941(12) 0.3778(12) 0.052(2) Uani 0.305(3) 1 d D U P B 3
H61 H 0.491858 0.524435 0.427630 0.062 Uiso 0.305(3) 1 calc R U P B 3
C62 C 0.477(2) 0.4117(11) 0.3553(9) 0.049(2) Uani 0.305(3) 1 d D U P B 3
C63 C 0.448(3) 0.3667(14) 0.2822(10) 0.045(2) Uani 0.305(3) 1 d D U P B 3
H63 H 0.453443 0.309822 0.266304 0.054 Uiso 0.305(3) 1 calc R U P B 3
O4 O 0.5158(11) 0.3816(7) 0.4102(7) 0.053(2) Uani 0.305(3) 1 d D U P B 3
C64 C 0.4948(15) 0.2935(9) 0.3945(10) 0.054(3) Uani 0.305(3) 1 d D U P B 3
H64 H 0.529883 0.268774 0.348336 0.065 Uiso 0.305(3) 1 calc R U P B 3
C65 C 0.3541(13) 0.2594(9) 0.3843(8) 0.062(3) Uani 0.305(3) 1 d D U P B 3
H65A H 0.308623 0.279200 0.348651 0.093 Uiso 0.305(3) 1 calc R U P B 3
H65B H 0.319841 0.277623 0.430570 0.093 Uiso 0.305(3) 1 calc R U P B 3
H65C H 0.343142 0.199391 0.367043 0.093 Uiso 0.305(3) 1 calc R U P B 3
C66 C 0.5698(18) 0.2732(10) 0.4543(9) 0.068(4) Uani 0.305(3) 1 d D U P B 3
H66A H 0.527244 0.222431 0.460054 0.102 Uiso 0.305(3) 1 calc R U P B 3
H66B H 0.575121 0.318011 0.499713 0.102 Uiso 0.305(3) 1 calc R U P B 3
H66C H 0.655871 0.266016 0.441971 0.102 Uiso 0.305(3) 1 calc R U P B 3
C58C C 0.410(3) 0.4059(13) 0.2340(7) 0.041(2) Uani 0.326(3) 1 d D U P B 4
C59C C 0.4263(18) 0.4913(13) 0.2569(11) 0.045(2) Uani 0.326(3) 1 d D U P B 4
H59C H 0.417967 0.519294 0.221923 0.054 Uiso 0.326(3) 1 calc R U P B 4
C60C C 0.455(2) 0.5366(11) 0.3301(11) 0.051(2) Uani 0.326(3) 1 d D U P B 4
H60C H 0.466722 0.594797 0.344606 0.061 Uiso 0.326(3) 1 calc R U P B 4
C61C C 0.466(4) 0.4966(11) 0.3807(11) 0.052(2) Uani 0.326(3) 1 d D U P B 4
H61C H 0.483992 0.527365 0.430620 0.062 Uiso 0.326(3) 1 calc R U P B 4
C62C C 0.4504(17) 0.4127(10) 0.3602(8) 0.049(2) Uani 0.326(3) 1 d D U P B 4
C63C C 0.426(2) 0.3670(13) 0.2872(9) 0.045(2) Uani 0.326(3) 1 d D U P B 4
H63C H 0.420624 0.309059 0.273210 0.054 Uiso 0.326(3) 1 calc R U P B 4
O4C O 0.4619(11) 0.3825(7) 0.4180(6) 0.055(2) Uani 0.326(3) 1 d D U P B 4
C64C C 0.4576(15) 0.2951(9) 0.4048(9) 0.057(3) Uani 0.326(3) 1 d D U P B 4
H64C H 0.392958 0.261058 0.363465 0.068 Uiso 0.326(3) 1 calc R U P B 4
C65C C 0.4336(17) 0.2821(10) 0.4771(7) 0.072(4) Uani 0.326(3) 1 d D U P B 4
H65D H 0.356179 0.303941 0.492353 0.108 Uiso 0.326(3) 1 calc R U P B 4
H65E H 0.506230 0.310577 0.513706 0.108 Uiso 0.326(3) 1 calc R U P B 4
H65F H 0.422858 0.223331 0.471474 0.108 Uiso 0.326(3) 1 calc R U P B 4
C66C C 0.5932(14) 0.2780(10) 0.3949(9) 0.069(4) Uani 0.326(3) 1 d D U P B 4
H66D H 0.591632 0.219349 0.370725 0.104 Uiso 0.326(3) 1 calc R U P B 4
H66E H 0.644751 0.294099 0.442339 0.104 Uiso 0.326(3) 1 calc R U P B 4
H66F H 0.630441 0.309488 0.365271 0.104 Uiso 0.326(3) 1 calc R U P B 4
C67 C 0.3187(15) 0.7064(11) 0.2344(11) 0.161(5) Uani 0.6309(19) 1 d D U P D 1
H67A H 0.283286 0.735858 0.203297 0.241 Uiso 0.6309(19) 1 calc R U P D 1
H67B H 0.309294 0.734483 0.284922 0.241 Uiso 0.6309(19) 1 calc R U P D 1
H67C H 0.273063 0.650244 0.219984 0.241 Uiso 0.6309(19) 1 calc R U P D 1
C68 C 0.4536(19) 0.7044(11) 0.2269(12) 0.157(4) Uani 0.6309(19) 1 d D U P D 1
H68A H 0.459823 0.666512 0.178384 0.188 Uiso 0.6309(19) 1 calc R U P D 1
H68B H 0.489618 0.680592 0.263030 0.188 Uiso 0.6309(19) 1 calc R U P D 1
C69 C 0.5374(17) 0.7850(11) 0.2355(10) 0.197(5) Uani 0.6309(19) 1 d D U P D 1
H69A H 0.495805 0.812350 0.203796 0.236 Uiso 0.6309(19) 1 calc R U P D 1
H69B H 0.619194 0.772569 0.217550 0.236 Uiso 0.6309(19) 1 calc R U P D 1
C70 C 0.567(2) 0.8468(12) 0.3128(11) 0.232(6) Uani 0.6309(19) 1 d D U P D 1
H70A H 0.588922 0.817179 0.347528 0.279 Uiso 0.6309(19) 1 calc R U P D 1
H70B H 0.490723 0.872017 0.326326 0.279 Uiso 0.6309(19) 1 calc R U P D 1
C71 C 0.682(2) 0.9163(13) 0.3183(14) 0.253(7) Uani 0.6309(19) 1 d D U P D 1
H71A H 0.738045 0.892111 0.282425 0.304 Uiso 0.6309(19) 1 calc R U P D 1
H71B H 0.645676 0.958982 0.302021 0.304 Uiso 0.6309(19) 1 calc R U P D 1
C72 C 0.763(3) 0.9579(17) 0.3859(17) 0.305(10) Uani 0.6309(19) 1 d D U P D 1
H72A H 0.825320 0.923515 0.393904 0.458 Uiso 0.6309(19) 1 calc R U P D 1
H72B H 0.710211 0.968393 0.425753 0.458 Uiso 0.6309(19) 1 calc R U P D 1
H72C H 0.806681 1.010118 0.383734 0.458 Uiso 0.6309(19) 1 calc R U P D 1
C67B C 0.708(3) 1.013(3) 0.439(3) 0.316(14) Uani 0.3691(19) 1 d D U P D 2
H67D H 0.632613 1.025672 0.463268 0.474 Uiso 0.3691(19) 1 calc R U P D 2
H67E H 0.733962 1.054249 0.416140 0.474 Uiso 0.3691(19) 1 calc R U P D 2
H67F H 0.687243 0.958703 0.402015 0.474 Uiso 0.3691(19) 1 calc R U P D 2
C68B C 0.8172(19) 1.011(3) 0.495(2) 0.312(15) Uani 0.3691(19) 1 d D U P D 2
H68C H 0.833273 1.065118 0.532752 0.374 Uiso 0.3691(19) 1 calc R U P D 2
H68D H 0.786793 0.970061 0.518700 0.374 Uiso 0.3691(19) 1 calc R U P D 2
C69B C 0.9436(18) 0.992(3) 0.4697(11) 0.303(15) Uani 0.3691(19) 1 d D U P D 2
H69C H 0.966609 1.024624 0.437515 0.364 Uiso 0.3691(19) 1 calc R U P D 2
H69D H 0.932570 0.933252 0.440375 0.364 Uiso 0.3691(19) 1 calc R U P D 2
C58B C 0.407(3) 0.4175(10) 0.2277(7) 0.042(2) Uani 0.3690(19) 1 d D U P B 2
C59B C 0.449(2) 0.3867(9) 0.2817(8) 0.048(2) Uani 0.3690(19) 1 d D U P B 2
H59B H 0.452669 0.329811 0.271475 0.058 Uiso 0.3690(19) 1 calc R U P B 2
C60B C 0.4864(15) 0.4405(7) 0.3515(7) 0.055(2) Uani 0.3690(19) 1 d D U P B 2
H60B H 0.513745 0.420325 0.389610 0.066 Uiso 0.3690(19) 1 calc R U P B 2
C61B C 0.4834(15) 0.5222(7) 0.3647(8) 0.057(2) Uani 0.3690(19) 1 d D U P B 2
H61B H 0.516387 0.559434 0.411108 0.069 Uiso 0.3690(19) 1 calc R U P B 2
C62B C 0.4333(17) 0.5515(7) 0.3118(7) 0.056(2) Uani 0.3690(19) 1 d D U P B 2
C63B C 0.396(2) 0.4994(9) 0.2414(8) 0.048(2) Uani 0.3690(19) 1 d D U P B 2
H63B H 0.363750 0.519527 0.204105 0.058 Uiso 0.3690(19) 1 calc R U P B 2
O4B O 0.4282(10) 0.6344(6) 0.3317(6) 0.087(2) Uani 0.3690(19) 1 d D U P B 2
C64B C 0.357(2) 0.6702(11) 0.2858(10) 0.121(4) Uani 0.3690(19) 1 d D U P B 2
H64B H 0.272201 0.635537 0.265846 0.145 Uiso 0.3690(19) 1 calc R U P B 2
C65B C 0.340(2) 0.7547(12) 0.3349(13) 0.136(7) Uani 0.3690(19) 1 d D U P B 2
H65G H 0.420134 0.792249 0.344619 0.204 Uiso 0.3690(19) 1 calc R U P B 2
H65H H 0.313447 0.749853 0.380637 0.204 Uiso 0.3690(19) 1 calc R U P B 2
H65I H 0.273815 0.776198 0.310765 0.204 Uiso 0.3690(19) 1 calc R U P B 2
C66B C 0.426(3) 0.685(2) 0.2249(15) 0.150(6) Uani 0.3690(19) 1 d D U P B 2
H66G H 0.370788 0.660346 0.178777 0.225 Uiso 0.3690(19) 1 calc R U P B 2
H66H H 0.504198 0.660256 0.222929 0.225 Uiso 0.3690(19) 1 calc R U P B 2
H66I H 0.447702 0.744159 0.233516 0.225 Uiso 0.3690(19) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Ru1 N1 90.75(11) . . ?
N7 Ru1 N5 85.75(11) . . ?
N1 Ru1 N5 173.62(11) . . ?
N7 Ru1 N3 171.83(11) . . ?
N1 Ru1 N3 87.45(10) . . ?
N5 Ru1 N3 95.27(10) . . ?
N7 Ru1 C1 96.25(13) . . ?
N1 Ru1 C1 93.66(12) . . ?
N5 Ru1 C1 92.03(12) . . ?
N3 Ru1 C1 91.82(13) . . ?
N7 Ru1 Ru2 87.45(8) . . ?
N1 Ru1 Ru2 86.69(8) . . ?
N5 Ru1 Ru2 87.82(8) . . ?
N3 Ru1 Ru2 84.49(8) . . ?
C1 Ru1 Ru2 176.28(10) . . ?
N4 Ru2 N6 88.90(11) . . ?
N4 Ru2 N8 178.57(12) . . ?
N6 Ru2 N8 90.68(12) . . ?
N4 Ru2 N2 89.93(11) . . ?
N6 Ru2 N2 178.30(11) . . ?
N8 Ru2 N2 90.46(11) . . ?
N4 Ru2 Ru1 90.53(8) . . ?
N6 Ru2 Ru1 89.74(8) . . ?
N8 Ru2 Ru1 88.10(9) . . ?
N2 Ru2 Ru1 89.04(8) . . ?
C11 N1 C15 118.2(3) . . ?
C11 N1 Ru1 122.8(2) . . ?
C15 N1 Ru1 118.9(2) . . ?
C15 N2 C16 117.3(3) . . ?
C15 N2 Ru2 119.8(2) . . ?
C16 N2 Ru2 123.0(2) . . ?
C25 N3 C29 117.8(3) . . ?
C25 N3 Ru1 123.0(2) . . ?
C29 N3 Ru1 119.2(2) . . ?
C29 N4 C30 119.6(3) . . ?
C29 N4 Ru2 118.6(2) . . ?
C30 N4 Ru2 121.6(2) . . ?
C39 N5 C43 117.7(3) . . ?
C39 N5 Ru1 123.2(2) . . ?
C43 N5 Ru1 118.5(2) . . ?
C43 N6 C44 116.7(3) . . ?
C43 N6 C44B 123.4(12) . . ?
C43 N6 Ru2 120.5(2) . . ?
C44 N6 Ru2 122.7(3) . . ?
C44B N6 Ru2 115.6(13) . . ?
C53 N7 C57 118.7(3) . . ?
C53 N7 Ru1 122.7(3) . . ?
C57 N7 Ru1 118.6(2) . . ?
C57 N8 C58B 116.0(13) . . ?
C57 N8 C58 120.4(17) . . ?
C57 N8 C58C 121.5(12) . . ?
C57 N8 Ru2 120.3(2) . . ?
C58B N8 Ru2 123.4(13) . . ?
C58 N8 Ru2 119.2(16) . . ?
C58C N8 Ru2 118.0(12) . . ?
C6 C1 C2 113.0(3) . . ?
C6 C1 Ru1 122.3(3) . . ?
C2 C1 Ru1 124.7(3) . . ?
C3 C2 C1 123.7(4) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 116.6(4) . . ?
C3 C4 C7B 122(3) . . ?
C5 C4 C7B 121(3) . . ?
C3 C4 C7 122(2) . . ?
C5 C4 C7 121(2) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 123.5(4) . . ?
C5 C6 H6 118.2 . . ?
C1 C6 H6 118.2 . . ?
C9 C7 C10 116(3) . . ?
C9 C7 C4 114(2) . . ?
C10 C7 C4 107.8(14) . . ?
C9 C7 C8 107.2(19) . . ?
C10 C7 C8 105(2) . . ?
C4 C7 C8 107(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9B C7B C4 109(2) . . ?
C9B C7B C10B 116(4) . . ?
C4 C7B C10B 111.8(18) . . ?
C9B C7B C8B 110(2) . . ?
C4 C7B C8B 110(3) . . ?
C10B C7B C8B 100(2) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N1 C11 C12 123.7(3) . . ?
N1 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N2 C15 N1 117.2(3) . . ?
N2 C15 C14 123.3(3) . . ?
N1 C15 C14 119.4(3) . . ?
C21 C16 C17 120.2(3) . . ?
C21 C16 N2 120.1(3) . . ?
C17 C16 N2 119.8(3) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O1 C20 C19 116.8(3) . . ?
O1 C20 C21 123.4(3) . . ?
C19 C20 C21 119.8(3) . . ?
C16 C21 C20 119.7(3) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 O1 C22 119.5(3) . . ?
O1 C22 C23 109.7(4) . . ?
O1 C22 C24 104.9(4) . . ?
C23 C22 C24 112.3(4) . . ?
O1 C22 H22 109.9 . . ?
C23 C22 H22 109.9 . . ?
C24 C22 H22 109.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 123.9(3) . . ?
N3 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 118.4(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
N4 C29 N3 117.0(3) . . ?
N4 C29 C28 123.1(3) . . ?
N3 C29 C28 119.8(3) . . ?
C35 C30 C31 120.5(3) . . ?
C35 C30 N4 119.6(3) . . ?
C31 C30 N4 119.9(3) . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
O2B C34 C33 108.9(8) . . ?
O2B C34 C35 129.7(8) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 O2 120.0(5) . . ?
C35 C34 O2 119.5(5) . . ?
C30 C35 C34 119.6(4) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 O2 C36 118.7(7) . . ?
O2 C36 C37 114.9(8) . . ?
O2 C36 C38 105.6(8) . . ?
C37 C36 C38 113.2(8) . . ?
O2 C36 H36 107.6 . . ?
C37 C36 H36 107.6 . . ?
C38 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 O2B C36B 124.7(13) . . ?
O2B C36B C37B 109.6(4) . . ?
O2B C36B C38B 105.0(4) . . ?
C37B C36B C38B 112.2(4) . . ?
O2B C36B H36B 110.0 . . ?
C37B C36B H36B 110.0 . . ?
C38B C36B H36B 110.0 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36B C38B H38D 109.5 . . ?
C36B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
N5 C39 C40 124.2(4) . . ?
N5 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C39 C40 C41 118.4(4) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
N6 C43 N5 118.1(3) . . ?
N6 C43 C42 121.8(3) . . ?
N5 C43 C42 120.0(3) . . ?
C49 C44 C45 120.4(4) . . ?
C49 C44 N6 121.0(4) . . ?
C45 C44 N6 118.6(5) . . ?
C44 C45 C46 119.0(5) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 121.2(5) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 119.6(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
O3 C48 C49 124.3(5) . . ?
O3 C48 C47 115.7(5) . . ?
C49 C48 C47 120.0(5) . . ?
C44 C49 C48 119.9(5) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 O3 C50 119.4(4) . . ?
O3 C50 C52 109.8(7) . . ?
O3 C50 C51 105.8(6) . . ?
C52 C50 C51 112.3(6) . . ?
O3 C50 H50 109.6 . . ?
C52 C50 H50 109.6 . . ?
C51 C50 H50 109.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49B C44B C45B 120.1(3) . . ?
C49B C44B N6 116.7(8) . . ?
C45B C44B N6 123.0(9) . . ?
C44B C45B C46B 119.2(4) . . ?
C44B C45B H45B 120.4 . . ?
C46B C45B H45B 120.4 . . ?
C47B C46B C45B 120.5(4) . . ?
C47B C46B H46B 119.8 . . ?
C45B C46B H46B 119.8 . . ?
C46B C47B C48B 120.4(4) . . ?
C46B C47B H47B 119.8 . . ?
C48B C47B H47B 119.8 . . ?
O3B C48B C47B 116.7(4) . . ?
O3B C48B C49B 123.2(4) . . ?
C47B C48B C49B 119.7(4) . . ?
C44B C49B C48B 119.7(4) . . ?
C44B C49B H49B 120.1 . . ?
C48B C49B H49B 120.1 . . ?
C48B O3B C50B 119.5(3) . . ?
O3B C50B C51B 109.6(4) . . ?
O3B C50B C52B 105.0(4) . . ?
C51B C50B C52B 112.2(4) . . ?
O3B C50B H50B 110.0 . . ?
C51B C50B H50B 110.0 . . ?
C52B C50B H50B 110.0 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50B C52B H52D 109.5 . . ?
C50B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C50B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N7 C53 C54 123.3(4) . . ?
N7 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
C53 C54 C55 118.7(4) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
N8 C57 N7 116.9(3) . . ?
N8 C57 C56 123.9(4) . . ?
N7 C57 C56 119.1(3) . . ?
C59 C58 C63 120.3(12) . . ?
C59 C58 N8 118.9(18) . . ?
C63 C58 N8 120.7(17) . . ?
C58 C59 C60 119.3(14) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C61 C60 C59 120.0(14) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 121.0(14) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C61 C62 O4 113.9(13) . . ?
C61 C62 C63 120.1(13) . . ?
O4 C62 C63 125.9(13) . . ?
C62 C63 C58 119.2(13) . . ?
C62 C63 H63 120.4 . . ?
C58 C63 H63 120.4 . . ?
C62 O4 C64 116.9(11) . . ?
O4 C64 C66 108.0(12) . . ?
O4 C64 C65 111.9(12) . . ?
C66 C64 C65 112.9(13) . . ?
O4 C64 H64 108.0 . . ?
C66 C64 H64 108.0 . . ?
C65 C64 H64 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C59C C58C C63C 117.5(12) . . ?
C59C C58C N8 119.7(16) . . ?
C63C C58C N8 122.8(15) . . ?
C58C C59C C60C 121.4(13) . . ?
C58C C59C H59C 119.3 . . ?
C60C C59C H59C 119.3 . . ?
C61C C60C C59C 119.6(14) . . ?
C61C C60C H60C 120.2 . . ?
C59C C60C H60C 120.2 . . ?
C60C C61C C62C 120.6(13) . . ?
C60C C61C H61C 119.7 . . ?
C62C C61C H61C 119.7 . . ?
C61C C62C O4C 113.0(12) . . ?
C61C C62C C63C 120.2(12) . . ?
O4C C62C C63C 126.7(13) . . ?
C62C C63C C58C 120.6(13) . . ?
C62C C63C H63C 119.7 . . ?
C58C C63C H63C 119.7 . . ?
C62C O4C C64C 119.5(10) . . ?
O4C C64C C66C 106.1(12) . . ?
O4C C64C C65C 104.6(11) . . ?
C66C C64C C65C 105.1(12) . . ?
O4C C64C H64C 113.4 . . ?
C66C C64C H64C 113.4 . . ?
C65C C64C H64C 113.4 . . ?
C64C C65C H65D 109.5 . . ?
C64C C65C H65E 109.5 . . ?
H65D C65C H65E 109.5 . . ?
C64C C65C H65F 109.5 . . ?
H65D C65C H65F 109.5 . . ?
H65E C65C H65F 109.5 . . ?
C64C C66C H66D 109.5 . . ?
C64C C66C H66E 109.5 . . ?
H66D C66C H66E 109.5 . . ?
C64C C66C H66F 109.5 . . ?
H66D C66C H66F 109.5 . . ?
H66E C66C H66F 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C67 C68 C69 117.6(15) . . ?
C67 C68 H68A 107.9 . . ?
C69 C68 H68A 107.9 . . ?
C67 C68 H68B 107.9 . . ?
C69 C68 H68B 107.9 . . ?
H68A C68 H68B 107.2 . . ?
C68 C69 C70 117.0(14) . . ?
C68 C69 H69A 108.1 . . ?
C70 C69 H69A 108.1 . . ?
C68 C69 H69B 108.1 . . ?
C70 C69 H69B 108.1 . . ?
H69A C69 H69B 107.3 . . ?
C69 C70 C71 111.7(16) . . ?
C69 C70 H70A 109.3 . . ?
C71 C70 H70A 109.3 . . ?
C69 C70 H70B 109.3 . . ?
C71 C70 H70B 109.3 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C70 121.4(19) . . ?
C72 C71 H71A 107.0 . . ?
C70 C71 H71A 107.0 . . ?
C72 C71 H71B 107.0 . . ?
C70 C71 H71B 107.0 . . ?
H71A C71 H71B 106.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68B C67B H67D 109.5 . . ?
C68B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C68B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C69B C68B C67B 119(2) . . ?
C69B C68B H68C 107.6 . . ?
C67B C68B H68C 107.6 . . ?
C69B C68B H68D 107.6 . . ?
C67B C68B H68D 107.6 . . ?
H68C C68B H68D 107.1 . . ?
C68B C69B C69B 116(2) . 2_776 ?
C68B C69B H69C 108.4 . . ?
C69B C69B H69C 108.4 2_776 . ?
C68B C69B H69D 108.4 . . ?
C69B C69B H69D 108.4 2_776 . ?
H69C C69B H69D 107.4 . . ?
C59B C58B C63B 122.0(10) . . ?
C59B C58B N8 116.6(13) . . ?
C63B C58B N8 121.4(13) . . ?
C58B C59B C60B 118.9(11) . . ?
C58B C59B H59B 120.6 . . ?
C60B C59B H59B 120.6 . . ?
C61B C60B C59B 119.7(12) . . ?
C61B C60B H60B 120.2 . . ?
C59B C60B H60B 120.2 . . ?
C60B C61B C62B 120.8(11) . . ?
C60B C61B H61B 119.6 . . ?
C62B C61B H61B 119.6 . . ?
C61B C62B O4B 116.4(10) . . ?
C61B C62B C63B 120.7(10) . . ?
O4B C62B C63B 122.9(11) . . ?
C58B C63B C62B 117.6(11) . . ?
C58B C63B H63B 121.2 . . ?
C62B C63B H63B 121.2 . . ?
C62B O4B C64B 121.6(11) . . ?
O4B C64B C66B 114.2(19) . . ?
O4B C64B C65B 105.6(14) . . ?
C66B C64B C65B 106.4(17) . . ?
O4B C64B H64B 110.2 . . ?
C66B C64B H64B 110.2 . . ?
C65B C64B H64B 110.2 . . ?
C64B C65B H65G 109.5 . . ?
C64B C65B H65H 109.5 . . ?
H65G C65B H65H 109.5 . . ?
C64B C65B H65I 109.5 . . ?
H65G C65B H65I 109.5 . . ?
H65H C65B H65I 109.5 . . ?
C64B C66B H66G 109.5 . . ?
C64B C66B H66H 109.5 . . ?
H66G C66B H66H 109.5 . . ?
C64B C66B H66I 109.5 . . ?
H66G C66B H66I 109.5 . . ?
H66H C66B H66I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N7 2.092(3) . ?
Ru1 N1 2.114(3) . ?
Ru1 N5 2.124(3) . ?
Ru1 N3 2.136(3) . ?
Ru1 C1 2.184(4) . ?
Ru1 Ru2 2.3399(4) . ?
Ru2 N4 2.032(3) . ?
Ru2 N6 2.033(3) . ?
Ru2 N8 2.045(3) . ?
Ru2 N2 2.049(3) . ?
N1 C11 1.347(4) . ?
N1 C15 1.367(4) . ?
N2 C15 1.343(4) . ?
N2 C16 1.422(4) . ?
N3 C25 1.355(4) . ?
N3 C29 1.369(4) . ?
N4 C29 1.343(4) . ?
N4 C30 1.420(4) . ?
N5 C39 1.346(5) . ?
N5 C43 1.364(5) . ?
N6 C43 1.352(5) . ?
N6 C44 1.423(5) . ?
N6 C44B 1.467(10) . ?
N7 C53 1.358(5) . ?
N7 C57 1.365(5) . ?
N8 C57 1.348(5) . ?
N8 C58B 1.407(11) . ?
N8 C58 1.431(12) . ?
N8 C58C 1.449(11) . ?
C1 C6 1.405(5) . ?
C1 C2 1.418(5) . ?
C2 C3 1.386(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(7) . ?
C4 C7B 1.52(2) . ?
C4 C7 1.56(2) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.45(3) . ?
C7 C10 1.51(2) . ?
C7 C8 1.68(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7B C9B 1.44(3) . ?
C7B C10B 1.53(2) . ?
C7B C8B 1.67(6) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.419(5) . ?
C14 H14 0.9500 . ?
C16 C21 1.386(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.393(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 O1 1.372(4) . ?
C20 C21 1.394(5) . ?
C21 H21 0.9500 . ?
O1 C22 1.441(5) . ?
C22 C23 1.500(7) . ?
C22 C24 1.516(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.369(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.430(5) . ?
C28 H28 0.9500 . ?
C30 C35 1.383(5) . ?
C30 C31 1.394(5) . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(7) . ?
C33 H33 0.9500 . ?
C34 O2B 1.365(13) . ?
C34 C35 1.390(6) . ?
C34 O2 1.401(7) . ?
C35 H35 0.9500 . ?
O2 C36 1.429(9) . ?
C36 C37 1.528(11) . ?
C36 C38 1.531(10) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O2B C36B 1.441(5) . ?
C36B C37B 1.501(7) . ?
C36B C38B 1.516(6) . ?
C36B H36B 1.0000 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 C40 1.379(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.427(5) . ?
C42 H42 0.9500 . ?
C44 C49 1.387(7) . ?
C44 C45 1.389(6) . ?
C45 C46 1.391(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(8) . ?
C47 H47 0.9500 . ?
C48 O3 1.377(6) . ?
C48 C49 1.388(7) . ?
C49 H49 0.9500 . ?
O3 C50 1.436(8) . ?
C50 C52 1.497(9) . ?
C50 C51 1.526(9) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C44B C49B 1.387(5) . ?
C44B C45B 1.390(5) . ?
C45B C46B 1.393(5) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.370(5) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.379(5) . ?
C47B H47B 0.9500 . ?
C48B O3B 1.372(4) . ?
C48B C49B 1.395(5) . ?
C49B H49B 0.9500 . ?
O3B C50B 1.441(5) . ?
C50B C51B 1.501(7) . ?
C50B C52B 1.516(6) . ?
C50B H50B 1.0000 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53 C54 1.362(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.358(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.426(5) . ?
C56 H56 0.9500 . ?
C58 C59 1.389(13) . ?
C58 C63 1.395(14) . ?
C59 C60 1.397(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(13) . ?
C61 H61 0.9500 . ?
C62 O4 1.377(12) . ?
C62 C63 1.392(13) . ?
C63 H63 0.9500 . ?
O4 C64 1.447(12) . ?
C64 C66 1.509(13) . ?
C64 C65 1.517(14) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C58C C59C 1.393(13) . ?
C58C C63C 1.404(13) . ?
C59C C60C 1.396(13) . ?
C59C H59C 0.9500 . ?
C60C C61C 1.368(13) . ?
C60C H60C 0.9500 . ?
C61C C62C 1.372(13) . ?
C61C H61C 0.9500 . ?
C62C O4C 1.377(11) . ?
C62C C63C 1.393(12) . ?
C63C H63C 0.9500 . ?
O4C C64C 1.449(12) . ?
C64C C66C 1.527(14) . ?
C64C C65C 1.528(14) . ?
C64C H64C 1.0000 . ?
C65C H65D 0.9800 . ?
C65C H65E 0.9800 . ?
C65C H65F 0.9800 . ?
C66C H66D 0.9800 . ?
C66C H66E 0.9800 . ?
C66C H66F 0.9800 . ?
C67 C68 1.461(17) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.517(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.548(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.579(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.447(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C67B C68B 1.54(2) . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B C69B 1.51(2) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C69B C69B 1.55(2) 2_776 ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C58B C59B 1.380(13) . ?
C58B C63B 1.383(13) . ?
C59B C60B 1.394(13) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.363(12) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.374(12) . ?
C61B H61B 0.9500 . ?
C62B O4B 1.378(12) . ?
C62B C63B 1.394(12) . ?
C63B H63B 0.9500 . ?
O4B C64B 1.445(14) . ?
C64B C66B 1.516(16) . ?
C64B C65B 1.534(15) . ?
C64B H64B 1.0000 . ?
C65B H65G 0.9800 . ?
C65B H65H 0.9800 . ?
C65B H65I 0.9800 . ?
C66B H66G 0.9800 . ?
C66B H66H 0.9800 . ?
C66B H66I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.3(5) . . . . ?
Ru1 C1 C2 C3 -179.2(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C4 C7B -175.2(11) . . . . ?
C2 C3 C4 C7 175.1(8) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C7B C4 C5 C6 175.4(9) . . . . ?
C7 C4 C5 C6 -175.0(8) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C2 C1 C6 C5 -2.2(5) . . . . ?
Ru1 C1 C6 C5 179.3(3) . . . . ?
C3 C4 C7 C9 -134(3) . . . . ?
C5 C4 C7 C9 43(3) . . . . ?
C3 C4 C7 C10 97(3) . . . . ?
C5 C4 C7 C10 -87(3) . . . . ?
C3 C4 C7 C8 -15.4(13) . . . . ?
C5 C4 C7 C8 161.0(10) . . . . ?
C3 C4 C7B C9B -75(3) . . . . ?
C5 C4 C7B C9B 112(3) . . . . ?
C3 C4 C7B C10B 54(4) . . . . ?
C5 C4 C7B C10B -120(4) . . . . ?
C3 C4 C7B C8B 163.9(11) . . . . ?
C5 C4 C7B C8B -9.6(15) . . . . ?
C15 N1 C11 C12 -3.5(5) . . . . ?
Ru1 N1 C11 C12 175.0(3) . . . . ?
N1 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C14 2.4(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C16 N2 C15 N1 -165.1(3) . . . . ?
Ru2 N2 C15 N1 14.9(4) . . . . ?
C16 N2 C15 C14 16.9(5) . . . . ?
Ru2 N2 C15 C14 -163.2(3) . . . . ?
C11 N1 C15 N2 -171.8(3) . . . . ?
Ru1 N1 C15 N2 9.6(4) . . . . ?
C11 N1 C15 C14 6.3(5) . . . . ?
Ru1 N1 C15 C14 -172.3(3) . . . . ?
C13 C14 C15 N2 173.0(4) . . . . ?
C13 C14 C15 N1 -5.0(6) . . . . ?
C15 N2 C16 C21 -111.1(4) . . . . ?
Ru2 N2 C16 C21 69.0(4) . . . . ?
C15 N2 C16 C17 68.0(4) . . . . ?
Ru2 N2 C16 C17 -111.9(3) . . . . ?
C21 C16 C17 C18 0.5(5) . . . . ?
N2 C16 C17 C18 -178.5(3) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 O1 -178.8(4) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C17 C16 C21 C20 0.0(5) . . . . ?
N2 C16 C21 C20 179.1(3) . . . . ?
O1 C20 C21 C16 178.6(4) . . . . ?
C19 C20 C21 C16 -0.5(6) . . . . ?
C19 C20 O1 C22 -158.0(4) . . . . ?
C21 C20 O1 C22 22.8(6) . . . . ?
C20 O1 C22 C23 70.4(5) . . . . ?
C20 O1 C22 C24 -168.8(4) . . . . ?
C29 N3 C25 C26 -6.8(5) . . . . ?
Ru1 N3 C25 C26 173.5(3) . . . . ?
N3 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C28 4.4(6) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C30 N4 C29 N3 -170.0(3) . . . . ?
Ru2 N4 C29 N3 13.6(4) . . . . ?
C30 N4 C29 C28 13.2(5) . . . . ?
Ru2 N4 C29 C28 -163.3(3) . . . . ?
C25 N3 C29 N4 -166.4(3) . . . . ?
Ru1 N3 C29 N4 13.2(4) . . . . ?
C25 N3 C29 C28 10.5(5) . . . . ?
Ru1 N3 C29 C28 -169.8(2) . . . . ?
C27 C28 C29 N4 169.7(3) . . . . ?
C27 C28 C29 N3 -7.1(5) . . . . ?
C29 N4 C30 C35 -104.2(4) . . . . ?
Ru2 N4 C30 C35 72.2(4) . . . . ?
C29 N4 C30 C31 76.9(4) . . . . ?
Ru2 N4 C30 C31 -106.7(4) . . . . ?
C35 C30 C31 C32 0.9(6) . . . . ?
N4 C30 C31 C32 179.7(4) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 O2B -167.4(9) . . . . ?
C32 C33 C34 C35 0.9(8) . . . . ?
C32 C33 C34 O2 172.8(6) . . . . ?
C31 C30 C35 C34 0.0(6) . . . . ?
N4 C30 C35 C34 -178.9(4) . . . . ?
O2B C34 C35 C30 164.7(11) . . . . ?
C33 C34 C35 C30 -0.9(7) . . . . ?
O2 C34 C35 C30 -172.9(5) . . . . ?
C33 C34 O2 C36 152.6(7) . . . . ?
C35 C34 O2 C36 -35.3(9) . . . . ?
C34 O2 C36 C37 -55.3(10) . . . . ?
C34 O2 C36 C38 179.3(8) . . . . ?
C33 C34 O2B C36B 158.6(11) . . . . ?
C35 C34 O2B C36B -8.2(19) . . . . ?
C34 O2B C36B C37B -137.3(16) . . . . ?
C34 O2B C36B C38B 102.0(16) . . . . ?
C43 N5 C39 C40 2.9(6) . . . . ?
Ru1 N5 C39 C40 173.7(4) . . . . ?
N5 C39 C40 C41 1.0(7) . . . . ?
C39 C40 C41 C42 -2.7(7) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C44 N6 C43 N5 -161.6(4) . . . . ?
C44B N6 C43 N5 -157.3(14) . . . . ?
Ru2 N6 C43 N5 14.7(4) . . . . ?
C44 N6 C43 C42 19.3(5) . . . . ?
C44B N6 C43 C42 23.7(15) . . . . ?
Ru2 N6 C43 C42 -164.3(3) . . . . ?
C39 N5 C43 N6 175.9(3) . . . . ?
Ru1 N5 C43 N6 4.6(4) . . . . ?
C39 N5 C43 C42 -5.1(5) . . . . ?
Ru1 N5 C43 C42 -176.3(3) . . . . ?
C41 C42 C43 N6 -177.5(4) . . . . ?
C41 C42 C43 N5 3.5(6) . . . . ?
C43 N6 C44 C49 -111.0(6) . . . . ?
Ru2 N6 C44 C49 72.8(7) . . . . ?
C43 N6 C44 C45 67.8(7) . . . . ?
Ru2 N6 C44 C45 -108.4(5) . . . . ?
C49 C44 C45 C46 -0.6(10) . . . . ?
N6 C44 C45 C46 -179.4(6) . . . . ?
C44 C45 C46 C47 -0.2(10) . . . . ?
C45 C46 C47 C48 0.5(10) . . . . ?
C46 C47 C48 O3 -178.7(6) . . . . ?
C46 C47 C48 C49 0.1(9) . . . . ?
C45 C44 C49 C48 1.2(9) . . . . ?
N6 C44 C49 C48 179.9(5) . . . . ?
O3 C48 C49 C44 177.7(6) . . . . ?
C47 C48 C49 C44 -0.9(9) . . . . ?
C49 C48 O3 C50 24.8(9) . . . . ?
C47 C48 O3 C50 -156.5(6) . . . . ?
C48 O3 C50 C52 70.0(7) . . . . ?
C48 O3 C50 C51 -168.6(6) . . . . ?
C43 N6 C44B C49B -136(2) . . . . ?
Ru2 N6 C44B C49B 52(3) . . . . ?
C43 N6 C44B C45B 50(4) . . . . ?
Ru2 N6 C44B C45B -123(3) . . . . ?
C49B C44B C45B C46B 6(4) . . . . ?
N6 C44B C45B C46B -180(4) . . . . ?
C44B C45B C46B C47B -4(5) . . . . ?
C45B C46B C47B C48B -2(4) . . . . ?
C46B C47B C48B O3B 179(2) . . . . ?
C46B C47B C48B C49B 6(3) . . . . ?
C45B C44B C49B C48B -2(4) . . . . ?
N6 C44B C49B C48B -177(2) . . . . ?
O3B C48B C49B C44B -176(3) . . . . ?
C47B C48B C49B C44B -4(3) . . . . ?
C47B C48B O3B C50B 25(2) . . . . ?
C49B C48B O3B C50B -162.2(17) . . . . ?
C48B O3B C50B C51B -159.6(17) . . . . ?
C48B O3B C50B C52B 79.6(18) . . . . ?
C57 N7 C53 C54 -6.0(5) . . . . ?
Ru1 N7 C53 C54 173.6(3) . . . . ?
N7 C53 C54 C55 1.5(6) . . . . ?
C53 C54 C55 C56 2.1(6) . . . . ?
C54 C55 C56 C57 -1.0(6) . . . . ?
C58B N8 C57 N7 -160.0(11) . . . . ?
C58 N8 C57 N7 -170.2(14) . . . . ?
C58C N8 C57 N7 -170.3(12) . . . . ?
Ru2 N8 C57 N7 14.0(4) . . . . ?
C58B N8 C57 C56 24.0(11) . . . . ?
C58 N8 C57 C56 13.8(15) . . . . ?
C58C N8 C57 C56 13.7(13) . . . . ?
Ru2 N8 C57 C56 -162.0(3) . . . . ?
C53 N7 C57 N8 -169.3(3) . . . . ?
Ru1 N7 C57 N8 11.0(4) . . . . ?
C53 N7 C57 C56 6.9(5) . . . . ?
Ru1 N7 C57 C56 -172.8(2) . . . . ?
C55 C56 C57 N8 172.4(4) . . . . ?
C55 C56 C57 N7 -3.5(5) . . . . ?
C57 N8 C58 C59 71(3) . . . . ?
Ru2 N8 C58 C59 -113.0(18) . . . . ?
C57 N8 C58 C63 -112(3) . . . . ?
Ru2 N8 C58 C63 63(3) . . . . ?
C63 C58 C59 C60 0.4(19) . . . . ?
N8 C58 C59 C60 177(3) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 C62 -1(4) . . . . ?
C60 C61 C62 O4 -180(3) . . . . ?
C60 C61 C62 C63 1(5) . . . . ?
C61 C62 C63 C58 -1(4) . . . . ?
O4 C62 C63 C58 -179(2) . . . . ?
C59 C58 C63 C62 0(3) . . . . ?
N8 C58 C63 C62 -177(3) . . . . ?
C61 C62 O4 C64 165(2) . . . . ?
C63 C62 O4 C64 -16(3) . . . . ?
C62 O4 C64 C66 167.1(16) . . . . ?
C62 O4 C64 C65 -68.1(19) . . . . ?
C57 N8 C58C C59C 58(2) . . . . ?
Ru2 N8 C58C C59C -125.8(15) . . . . ?
C57 N8 C58C C63C -123(2) . . . . ?
Ru2 N8 C58C C63C 53(3) . . . . ?
C63C C58C C59C C60C -1.6(17) . . . . ?
N8 C58C C59C C60C 177(2) . . . . ?
C58C C59C C60C C61C -1(2) . . . . ?
C59C C60C C61C C62C 1(4) . . . . ?
C60C C61C C62C O4C -179(2) . . . . ?
C60C C61C C62C C63C 1(4) . . . . ?
C61C C62C C63C C58C -4(3) . . . . ?
O4C C62C C63C C58C 176.4(19) . . . . ?
C59C C58C C63C C62C 4(3) . . . . ?
N8 C58C C63C C62C -175(2) . . . . ?
C61C C62C O4C C64C -175(2) . . . . ?
C63C C62C O4C C64C 5(2) . . . . ?
C62C O4C C64C C66C 85.4(16) . . . . ?
C62C O4C C64C C65C -163.8(13) . . . . ?
C67 C68 C69 C70 71(3) . . . . ?
C68 C69 C70 C71 165.0(19) . . . . ?
C69 C70 C71 C72 -153(3) . . . . ?
C67B C68B C69B C69B 168(5) . . . 2_776 ?
C57 N8 C58B C59B -115(2) . . . . ?
Ru2 N8 C58B C59B 71(2) . . . . ?
C57 N8 C58B C63B 65(2) . . . . ?
Ru2 N8 C58B C63B -108.4(18) . . . . ?
C63B C58B C59B C60B -3(3) . . . . ?
N8 C58B C59B C60B 178(2) . . . . ?
C58B C59B C60B C61B -2(3) . . . . ?
C59B C60B C61B C62B 6(3) . . . . ?
C60B C61B C62B O4B 176.5(15) . . . . ?
C60B C61B C62B C63B -6(3) . . . . ?
C59B C58B C63B C62B 2(3) . . . . ?
N8 C58B C63B C62B -179(2) . . . . ?
C61B C62B C63B C58B 2(2) . . . . ?
O4B C62B C63B C58B 179.1(18) . . . . ?
C61B C62B O4B C64B -168.4(16) . . . . ?
C63B C62B O4B C64B 15(2) . . . . ?
C62B O4B C64B C66B -81(2) . . . . ?
C62B O4B C64B C65B 162.7(17) . . . . ?
